| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2425047
Max Phase: Preclinical
Molecular Formula: C20H28O3
Molecular Weight: 316.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
Standard InChI: InChI=1S/C20H28O3/c1-14(13-23-19(22)15-7-4-3-5-8-15)16-10-11-17-18(21)9-6-12-20(16,17)2/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3/t14-,16-,17+,18+,20-/m1/s1
Standard InChI Key: XSEOYEXYXRYUOA-RDGCENLJSA-N
Associated Targets(Human)
HT-29 80576 Activities
Associated Targets(non-human)
Vitamin D receptor 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 316.44 | Molecular Weight (Monoisotopic): 316.2038 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 1.60 |
References
| 1. DeBerardinis AM, Lemieux S, Hadden MK.. (2013) Analogues of the Inhoffen-Lythgoe diol with anti-proliferative activity., 23 (19): [PMID:23972439] [10.1016/j.bmcl.2013.07.054] |
Source
Source(1):